MMsINC Database Search


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MMsINC code: MMs03440958

Type: Neutral
Formula: C₁₅H₂₀NO₂+

SMILES:

O(C(=O)c1ccccc1)CC#CC[N+](CC)(C)C

InChI:

InChI=1/C15H20NO2/c1-4-16(2,3)12-8-9-13-18-15(17)14-10-6-5-7-11-14/h5-7,10-11H,4,12-13H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4908 kcal/mol

Physical Properties
Molecular Weight: 246.33 g/mol	logS: -2.78957	SlogP: 1.94311	Reactive groups: 0

Topological Properties
Globularity: 0.0294602	Sterimol/B1: 3.57369	Sterimol/B2: 3.57477	Sterimol/B3: 4.13681
Sterimol/B4: 4.29013	Sterimol/L: 17.8472

Surface and Volume Properties
Accessible surface: 530.089	Positive charged surface: 367.772	Negative charged surface: 162.317	Volume: 264.25
Hydrophobic surface: 390.957	Hydrophilic surface: 139.132

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.